(2S)-3-[[(Z)-1-methoxy-2-methylbut-2-enoxy]methyl]-2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(3,4,5-trimethoxyphenyl)oxolane

C30H37F3O6 — CID 163579316

IUPAC(2S)-3-[[(Z)-1-methoxy-2-methylbut-2-enoxy]methyl]-2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(3,4,5-trimethoxyphenyl)oxolane
SMILESC/C=C(/C)C(OC)OCC1C(/C=C/c2ccc(C(F)(F)F)cc2)CO[C@]1(C)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C30H37F3O6/c1-8-19(2)28(37-7)38-18-24-21(12-9-20-10-13-22(14-11-20)30(31,32)33)17-39-29(24,3)23-15-25(34-4)27(36-6)26(16-23)35-5/h8-16,21,24,28H,17-18H2,1-7H3/b12-9+,19-8-/t21?,24?,28?,29-/m1/s1
InChIKeyGGEASJDUDKIPJD-BMWXRZLNSA-N
MW550.61 g/mol
LogP6.88
Rot. Bonds11

About (2S)-3-[[(Z)-1-methoxy-2-methylbut-2-enoxy]methyl]-2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(3,4,5-trimethoxyphenyl)oxolane

(2S)-3-[[(Z)-1-methoxy-2-methylbut-2-enoxy]methyl]-2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(3,4,5-trimethoxyphenyl)oxolane (PubChem CID 163579316) has the molecular formula C30H37F3O6 and a molecular weight of 550.61 g/mol. Its IUPAC name is (2S)-3-[[(Z)-1-methoxy-2-methylbut-2-enoxy]methyl]-2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(3,4,5-trimethoxyphenyl)oxolane.

Molecular Properties

Compound Name(2S)-3-[[(Z)-1-methoxy-2-methylbut-2-enoxy]methyl]-2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(3,4,5-trimethoxyphenyl)oxolane
PubChem CID163579316
Molecular FormulaC30H37F3O6
Molecular Weight550.61 g/mol
Exact Mass550.25
IUPAC Name(2S)-3-[[(Z)-1-methoxy-2-methylbut-2-enoxy]methyl]-2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(3,4,5-trimethoxyphenyl)oxolane
SMILESC/C=C(/C)C(OC)OCC1C(/C=C/c2ccc(C(F)(F)F)cc2)CO[C@]1(C)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C30H37F3O6/c1-8-19(2)28(37-7)38-18-24-21(12-9-20-10-13-22(14-11-20)30(31,32)33)17-39-29(24,3)23-15-25(34-4)27(36-6)26(16-23)35-5/h8-16,21,24,28H,17-18H2,1-7H3/b12-9+,19-8-/t21?,24?,28?,29-/m1/s1
InChIKeyGGEASJDUDKIPJD-BMWXRZLNSA-N
XLogP6.88
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(Z)-1-methoxy-2-methylbut-2-enoxy]methyl]-2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(3,4,5-trimethoxyphenyl)oxolane?
The IUPAC name of (2S)-3-[[(Z)-1-methoxy-2-methylbut-2-enoxy]methyl]-2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(3,4,5-trimethoxyphenyl)oxolane (CID 163579316) is (2S)-3-[[(Z)-1-methoxy-2-methylbut-2-enoxy]methyl]-2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(3,4,5-trimethoxyphenyl)oxolane.
What is the SMILES notation for (2S)-3-[[(Z)-1-methoxy-2-methylbut-2-enoxy]methyl]-2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(3,4,5-trimethoxyphenyl)oxolane?
The canonical SMILES for (2S)-3-[[(Z)-1-methoxy-2-methylbut-2-enoxy]methyl]-2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(3,4,5-trimethoxyphenyl)oxolane is C/C=C(/C)C(OC)OCC1C(/C=C/c2ccc(C(F)(F)F)cc2)CO[C@]1(C)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (2S)-3-[[(Z)-1-methoxy-2-methylbut-2-enoxy]methyl]-2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(3,4,5-trimethoxyphenyl)oxolane?
The InChIKey is GGEASJDUDKIPJD-BMWXRZLNSA-N. The full InChI is InChI=1S/C30H37F3O6/c1-8-19(2)28(37-7)38-18-24-21(12-9-20-10-13-22(14-11-20)30(31,32)33)17-39-29(24,3)23-15-25(34-4)27(36-6)26(16-23)35-5/h8-16,21,24,28H,17-18H2,1-7H3/b12-9+,19-8-/t21?,24?,28?,29-/m1/s1.
What are the key properties of (2S)-3-[[(Z)-1-methoxy-2-methylbut-2-enoxy]methyl]-2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(3,4,5-trimethoxyphenyl)oxolane?
(2S)-3-[[(Z)-1-methoxy-2-methylbut-2-enoxy]methyl]-2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(3,4,5-trimethoxyphenyl)oxolane has a molecular weight of 550.61 g/mol, XLogP of 6.88, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(Z)-1-methoxy-2-methylbut-2-enoxy]methyl]-2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(3,4,5-trimethoxyphenyl)oxolane is sourced from PubChem (CID 163579316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).